MMsINC Database Search


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MMsINC code: MMs03345751

Type: Neutral
Formula: C₁₄H₁₃F₃N₄O

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2nc(cc(n2)C)C)ccc1

InChI:

InChI=1/C14H13F3N4O/c1-8-6-9(2)19-12(18-8)21-13(22)20-11-5-3-4-10(7-11)14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7164 kcal/mol

Physical Properties
Molecular Weight: 310.279 g/mol	logS: -4.43998	SlogP: 4.06774	Reactive groups: 0

Topological Properties
Globularity: 0.0254244	Sterimol/B1: 1.99629	Sterimol/B2: 3.09602	Sterimol/B3: 3.40571
Sterimol/B4: 6.80255	Sterimol/L: 16.666

Surface and Volume Properties
Accessible surface: 532.796	Positive charged surface: 282.766	Negative charged surface: 250.03	Volume: 262.625
Hydrophobic surface: 336.81	Hydrophilic surface: 195.986

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.